2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate

C29H23FO6 — CID 123969143

About 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate

2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123969143) has the molecular formula C29H23FO6 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• PubChem CID: 123969143
• Molecular Formula: C29H23FO6
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)cc3)cc2)c(F)c1
• InChI: InChI=1S/C29H23FO6/c1-4-28(31)35-17-15-34-25-13-14-26(27(30)19-25)23-7-5-21(6-8-23)22-9-11-24(12-10-22)33-16-18-36-29(32)20(2)3/h4-19H,1-2H2,3H3
• InChIKey: CVQGBQROOGCQHR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123969143) is 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=CC(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)cc3)cc2)c(F)c1.

What is the InChIKey of 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The InChIKey is CVQGBQROOGCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FO6/c1-4-28(31)35-17-15-34-25-13-14-26(27(30)19-25)23-7-5-21(6-8-23)22-9-11-24(12-10-22)33-16-18-36-29(32)20(2)3/h4-19H,1-2H2,3H3.

What are the key properties of 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate?

2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 486.50 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123969143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).